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Title: Materials Data on CaMnBe2Si5O17 by Materials Project

Abstract

CaBe2MnSi5O17 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.85 Å. Be is bonded to four O atoms to form BeO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Be–O bond distances ranging from 1.58–1.75 Å. Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two equivalent BeO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with two equivalent BeO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.10 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent MnO6 octahedra and corners with four equivalent BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–62°. There is two shorter (1.64 Å) and two longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four O atomsmore » to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Be, one Mn, and one Si atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to one Ca, one Be, one Mn, and one Si atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Be, and one Si atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Be, and one Mn atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1200725
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CaMnBe2Si5O17; Be-Ca-Mn-O-Si
OSTI Identifier:
1688211
DOI:
https://doi.org/10.17188/1688211

Citation Formats

The Materials Project. Materials Data on CaMnBe2Si5O17 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1688211.
The Materials Project. Materials Data on CaMnBe2Si5O17 by Materials Project. United States. doi:https://doi.org/10.17188/1688211
The Materials Project. 2019. "Materials Data on CaMnBe2Si5O17 by Materials Project". United States. doi:https://doi.org/10.17188/1688211. https://www.osti.gov/servlets/purl/1688211. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1688211,
title = {Materials Data on CaMnBe2Si5O17 by Materials Project},
author = {The Materials Project},
abstractNote = {CaBe2MnSi5O17 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.85 Å. Be is bonded to four O atoms to form BeO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Be–O bond distances ranging from 1.58–1.75 Å. Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two equivalent BeO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with two equivalent BeO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.10 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent MnO6 octahedra and corners with four equivalent BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–62°. There is two shorter (1.64 Å) and two longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Be, one Mn, and one Si atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to one Ca, one Be, one Mn, and one Si atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Be, and one Si atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Be, and one Mn atom.},
doi = {10.17188/1688211},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}